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https://doi.org/10.1016/j.jallcom.2011.03.177
| Title: | Phase stability of magnesium-rare earth binary systems from first-principles calculations | Authors: | Tao, X. Ouyang, Y. Liu, H. Feng, Y. Du, Y. He, Y. Jin, Z. |
Keywords: | Electronic structure First-principles Mg-RE alloys Thermodynamic property |
Issue Date: | 16-Jun-2011 | Citation: | Tao, X., Ouyang, Y., Liu, H., Feng, Y., Du, Y., He, Y., Jin, Z. (2011-06-16). Phase stability of magnesium-rare earth binary systems from first-principles calculations. Journal of Alloys and Compounds 509 (24) : 6899-6907. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jallcom.2011.03.177 | Abstract: | The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg-RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both D0 3-Mg3RE and B2-MgRE were stable compounds in Mg-RE systems except Mg3Eu, Mg3Yb and Mg3Lu in Mg 3RE series and MgYb for B2-MgRE branch extracting from calculated results. © 2011 Elsevier B.V. All rights reserved. | Source Title: | Journal of Alloys and Compounds | URI: | http://scholarbank.nus.edu.sg/handle/10635/97519 | ISSN: | 09258388 | DOI: | 10.1016/j.jallcom.2011.03.177 |
| Appears in Collections: | Staff Publications |
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